2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

C25H23ClN4OS — CID 2046117

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4OS/c1-3-18-11-7-8-17(2)23(18)27-22(31)16-32-25-29-28-24(19-9-5-4-6-10-19)30(25)21-14-12-20(26)13-15-21/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKeyQPJBIPMGUCCLQT-UHFFFAOYSA-N
MW463.01 g/mol
LogP6.19
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 2046117) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID2046117
Molecular FormulaC25H23ClN4OS
Molecular Weight463.01 g/mol
Exact Mass462.13
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4OS/c1-3-18-11-7-8-17(2)23(18)27-22(31)16-32-25-29-28-24(19-9-5-4-6-10-19)30(25)21-14-12-20(26)13-15-21/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKeyQPJBIPMGUCCLQT-UHFFFAOYSA-N
XLogP6.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.01
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4653677
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126094746
N-(2-ethyl-6-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2194196
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097
N-(2,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375054
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781741
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126104943
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16545595
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106648
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 2046117) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is QPJBIPMGUCCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-3-18-11-7-8-17(2)23(18)27-22(31)16-32-25-29-28-24(19-9-5-4-6-10-19)30(25)21-14-12-20(26)13-15-21/h4-15H,3,16H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 463.01 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 2046117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).